[(2-chloro-10-methyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate

C39H34ClN3O3 — CID 10349022

IUPAC[(2-chloro-10-methyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate
SMILESCC(=O)OC(c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C1CCc2c(C)c3cc(Cl)ccc3n2C1=O
InChIInChI=1S/C39H34ClN3O3/c1-25-33-23-31(40)19-21-35(33)43-34(25)22-20-32(38(43)45)37(46-27(3)44)36-26(2)42(24-41-36)39(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-19,21,23-24,32,37H,20,22H2,1-3H3
InChIKeyOFPFUDXCZJNZHU-UHFFFAOYSA-N
MW628.17 g/mol
LogP8.46
Rot. Bonds7

About [(2-chloro-10-methyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate

[(2-chloro-10-methyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate (PubChem CID 10349022) has the molecular formula C39H34ClN3O3 and a molecular weight of 628.17 g/mol. Its IUPAC name is [(2-chloro-10-methyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate.

Molecular Properties

Compound Name[(2-chloro-10-methyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate
PubChem CID10349022
Molecular FormulaC39H34ClN3O3
Molecular Weight628.17 g/mol
Exact Mass627.23
IUPAC Name[(2-chloro-10-methyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate
SMILESCC(=O)OC(c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C1CCc2c(C)c3cc(Cl)ccc3n2C1=O
InChIInChI=1S/C39H34ClN3O3/c1-25-33-23-31(40)19-21-35(33)43-34(25)22-20-32(38(43)45)37(46-27(3)44)36-26(2)42(24-41-36)39(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-19,21,23-24,32,37H,20,22H2,1-3H3
InChIKeyOFPFUDXCZJNZHU-UHFFFAOYSA-N
XLogP8.46
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.17
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-chloro-10-methyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate?
The IUPAC name of [(2-chloro-10-methyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate (CID 10349022) is [(2-chloro-10-methyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate.
What is the SMILES notation for [(2-chloro-10-methyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate?
The canonical SMILES for [(2-chloro-10-methyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate is CC(=O)OC(c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C1CCc2c(C)c3cc(Cl)ccc3n2C1=O.
What is the InChIKey of [(2-chloro-10-methyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate?
The InChIKey is OFPFUDXCZJNZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34ClN3O3/c1-25-33-23-31(40)19-21-35(33)43-34(25)22-20-32(38(43)45)37(46-27(3)44)36-26(2)42(24-41-36)39(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-19,21,23-24,32,37H,20,22H2,1-3H3.
What are the key properties of [(2-chloro-10-methyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate?
[(2-chloro-10-methyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate has a molecular weight of 628.17 g/mol, XLogP of 8.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chloro-10-methyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate is sourced from PubChem (CID 10349022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).